2-{[4-(thiophen-2-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}-1H-1,3-benzodiazole

• ChemBase编号: 508553
• 分子式: C18H17N5S
• 平均质量: 335.42608
• 单一同位素质量: 335.12046657
• SMILES: c12C(N(Cc3nc4c([nH]3)cccc4)CCc1[nH]cn2)c1sccc1
• Canonical SMILES: c1csc(c1)C1N(CCc2c1nc[nH]2)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C18H17N5S/c1-2-5-13-12(4-1)21-16(22-13)10-23-8-7-14-17(20-11-19-14)18(23)15-6-3-9-24-15/h1-6,9,11,18H,7-8,10H2,(H,19,20)(H,21,22)
• InChIKey: GWNCGYXVCKZNSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[4-(thiophen-2-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}-1H-1,3-benzodiazole
• IUPAC传统名: 2-{[4-(thiophen-2-yl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}-1H-1,3-benzodiazole
• 别名: 5-(1H-benzimidazol-2-ylmethyl)-4-(2-thienyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 11.464462
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.6331912
• LogD (pH = 7.4): 2.494883
• Log P: 2.542041
• 摩尔折射率: 94.4287 cm^3
• 极化性: 37.37994 Å^3
• 极化表面积: 60.6 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.3
• LOG S: -3.61
• 极化表面积: 60.6 Å^2
• 可自由旋转的化学键: 3